tert-butyl 3-(methoxycarbonylamino)-7-[(3-methoxy-2-methylpropyl)amino]phenothiazine-10-carboxylate

C24H31N3O5S — CID 20702943

IUPACtert-butyl 3-(methoxycarbonylamino)-7-[(3-methoxy-2-methylpropyl)amino]phenothiazine-10-carboxylate
SMILESCOCC(C)CNc1ccc2c(c1)Sc1cc(NC(=O)OC)ccc1N2C(=O)OC(C)(C)C
InChIInChI=1S/C24H31N3O5S/c1-15(14-30-5)13-25-16-7-9-18-20(11-16)33-21-12-17(26-22(28)31-6)8-10-19(21)27(18)23(29)32-24(2,3)4/h7-12,15,25H,13-14H2,1-6H3,(H,26,28)
InChIKeyHRHTUNOPMBZITP-UHFFFAOYSA-N
MW473.60 g/mol
LogP6.10
Rot. Bonds6

About tert-butyl 3-(methoxycarbonylamino)-7-[(3-methoxy-2-methylpropyl)amino]phenothiazine-10-carboxylate

tert-butyl 3-(methoxycarbonylamino)-7-[(3-methoxy-2-methylpropyl)amino]phenothiazine-10-carboxylate (PubChem CID 20702943) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is tert-butyl 3-(methoxycarbonylamino)-7-[(3-methoxy-2-methylpropyl)amino]phenothiazine-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(methoxycarbonylamino)-7-[(3-methoxy-2-methylpropyl)amino]phenothiazine-10-carboxylate
PubChem CID20702943
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Nametert-butyl 3-(methoxycarbonylamino)-7-[(3-methoxy-2-methylpropyl)amino]phenothiazine-10-carboxylate
SMILESCOCC(C)CNc1ccc2c(c1)Sc1cc(NC(=O)OC)ccc1N2C(=O)OC(C)(C)C
InChIInChI=1S/C24H31N3O5S/c1-15(14-30-5)13-25-16-7-9-18-20(11-16)33-21-12-17(26-22(28)31-6)8-10-19(21)27(18)23(29)32-24(2,3)4/h7-12,15,25H,13-14H2,1-6H3,(H,26,28)
InChIKeyHRHTUNOPMBZITP-UHFFFAOYSA-N
XLogP6.10
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-(methoxycarbonylamino)-7-[(3-methoxy-2-methylpropyl)amino]phenothiazine-10-carboxylate with MolForge

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Related Compounds

tert-butyl N-[2-fluoro-5-[(3-methoxy-2-methylpropyl)amino]phenyl]carbamate
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2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid
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tert-butyl N-[4-(1-methoxypropan-2-ylcarbamoyl)phenyl]carbamate
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2-chloro-4-[(3-methoxy-2-methylpropyl)amino]phenol
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tert-butyl N-[4-[(1-methoxy-3-methylbutan-2-yl)amino]phenyl]carbamate
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tert-butyl N-[2-methoxy-4-(2-methylbutylamino)phenyl]carbamate
CID 103776035
2-[4-[(3-methoxy-2-methylpropyl)amino]phenyl]acetamide
CID 116501032
tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3H-indole-1-carboxylate
CID 153489870
tert-butyl N-[4-(3-methoxypropanoylamino)phenyl]carbamate
CID 58812989
tert-butyl N-[3-(1-methoxybutan-2-ylamino)phenyl]carbamate
CID 107239913
tert-butyl N-[4-(2,3-dihydroxypropylamino)phenyl]carbamate
CID 168596980
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(methoxycarbonylamino)-7-[(3-methoxy-2-methylpropyl)amino]phenothiazine-10-carboxylate?
The IUPAC name of tert-butyl 3-(methoxycarbonylamino)-7-[(3-methoxy-2-methylpropyl)amino]phenothiazine-10-carboxylate (CID 20702943) is tert-butyl 3-(methoxycarbonylamino)-7-[(3-methoxy-2-methylpropyl)amino]phenothiazine-10-carboxylate.
What is the SMILES notation for tert-butyl 3-(methoxycarbonylamino)-7-[(3-methoxy-2-methylpropyl)amino]phenothiazine-10-carboxylate?
The canonical SMILES for tert-butyl 3-(methoxycarbonylamino)-7-[(3-methoxy-2-methylpropyl)amino]phenothiazine-10-carboxylate is COCC(C)CNc1ccc2c(c1)Sc1cc(NC(=O)OC)ccc1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(methoxycarbonylamino)-7-[(3-methoxy-2-methylpropyl)amino]phenothiazine-10-carboxylate?
The InChIKey is HRHTUNOPMBZITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-15(14-30-5)13-25-16-7-9-18-20(11-16)33-21-12-17(26-22(28)31-6)8-10-19(21)27(18)23(29)32-24(2,3)4/h7-12,15,25H,13-14H2,1-6H3,(H,26,28).
What are the key properties of tert-butyl 3-(methoxycarbonylamino)-7-[(3-methoxy-2-methylpropyl)amino]phenothiazine-10-carboxylate?
tert-butyl 3-(methoxycarbonylamino)-7-[(3-methoxy-2-methylpropyl)amino]phenothiazine-10-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(methoxycarbonylamino)-7-[(3-methoxy-2-methylpropyl)amino]phenothiazine-10-carboxylate is sourced from PubChem (CID 20702943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).